CID 138007931

2-(4-ethyl-3-methyl-5-oxo-4,5-dihydro-1h-1,2,4-triazol-1-yl)acetic acid

Structural Information

Molecular Formula
C7H11N3O3
SMILES
CCN1C(=NN(C1=O)CC(=O)O)C
InChI
InChI=1S/C7H11N3O3/c1-3-9-5(2)8-10(7(9)13)4-6(11)12/h3-4H2,1-2H3,(H,11,12)
InChIKey
PWFDXPAAUFJSSA-UHFFFAOYSA-N
Compound name
2-(4-ethyl-3-methyl-5-oxo-1,2,4-triazol-1-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

185.08005 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.08733 139.3
[M+Na]+ 208.06927 149.7
[M+NH4]+ 203.11387 144.1
[M+K]+ 224.04321 148.3
[M-H]- 184.07277 136.6
[M+Na-2H]- 206.05472 141.8
[M]+ 185.07950 139.5
[M]- 185.08060 139.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.